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Showing NP-Card for (S)-3-Methylthiohexyl acetate (NP0335484)

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Record Information
Version2.0
Created at2024-09-11 01:49:15 UTC
Updated at2024-09-11 01:49:15 UTC
NP-MRD IDNP0335484
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-3-Methylthiohexyl acetate
Description(S)-3-Methylthiohexyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on (S)-3-Methylthiohexyl acetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335484 ((S)-3-Methylthiohexyl acetate)


  Mrv2104 05262304212D          

 12 11  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for NP0335484 ((S)-3-Methylthiohexyl acetate)

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3D SDF for NP0335484 ((S)-3-Methylthiohexyl acetate)

  Mrv2104 05262304212D          

 12 11  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.9684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(CCOC(C)=O)SC

> <INCHI_IDENTIFIER>
InChI=1/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3

> <INCHI_KEY>
VIQXICKUKPVFRK-UHFFFAOYNA-N

> <FORMULA>
C9H18O2S

> <MOLECULAR_WEIGHT>
190.3

> <EXACT_MASS>
190.102750994

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.110640029783703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(methylsulfanyl)hexyl acetate

> <JCHEM_LOGP>
2.210672795

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993891646308396

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
52.84310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(methylthio)hexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335484 ((S)-3-Methylthiohexyl acetate)
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PDB for NP0335484 ((S)-3-Methylthiohexyl acetate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.389  -6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
HETATM   12  S   UNK     0      -2.723  -5.541   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3   12                                                            
CONECT    4    1    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   11                                                       
CONECT    8    2   10   11                                                  
CONECT    9    5    6   12                                                  
CONECT   10    8                                                            
CONECT   11    7    8                                                       
CONECT   12    3    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0335484 ((S)-3-Methylthiohexyl acetate)
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SMILES for NP0335484 ((S)-3-Methylthiohexyl acetate)
CCCC(CCOC(C)=O)SC
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INCHI for NP0335484 ((S)-3-Methylthiohexyl acetate)
InChI=1/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
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Synonyms
ValueSource
(S)-3-Methylthiohexyl acetic acidGenerator
Chemical FormulaC9H18O2S
Average Mass190.3000 Da
Monoisotopic Mass190.10275 Da
IUPAC Name3-(methylsulfanyl)hexyl acetate
Traditional Name3-(methylthio)hexyl acetate
CAS Registry NumberNot Available
SMILES
CCCC(CCOC(C)=O)SC
InChI Identifier
InChI=1/C9H18O2S/c1-4-5-9(12-3)6-7-11-8(2)10/h9H,4-7H2,1-3H3
InChI KeyVIQXICKUKPVFRK-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassCarboxylic acid derivatives  
Direct ParentCarboxylic acid esters  
Alternative Parents
Substituents
  • Carboxylic acid ester
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.21ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity52.84 m³·mol⁻¹ChemAxon
Polarizability22.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References